GENERAL INFO

Title: 000296591
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189671
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H24N2O3S2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1639.86335521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0864 1.7579 -2.2436 3.0503

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8868 -146.7743 -142.3661 11.3117 5.5467 0.6364

JOB |

Energies

Energy Value Units
SCF Done: -1639.86322225 Eh
Zero-point correction 0.363427 Eh
Thermal correction to Energy 0.386893 Eh
Thermal correction to Enthalpy 0.387837 Eh
Thermal correction to Gibbs Free Energy 0.306214 Eh
Sum of electronic and zero-point Energies -1639.499795 Eh
Sum of electronic and thermal Energies -1639.476329 Eh
Sum of electronic and thermal Enthalpies -1639.475385 Eh
Sum of electronic and thermal Free Energies -1639.557008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6835 1.6700 -2.4596 3.0506

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3883 -139.6934 -142.4287 17.7741 3.4139 -0.5806

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